5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide

C29H37N3O4 — CID 57454806

IUPAC5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C#CCN(C)[C@H](C)[C@@H](C)O)cc1C(=O)NC(O)[C@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C29H37N3O4/c1-18(2)36-27-14-13-22(10-9-15-32(6)20(4)21(5)33)16-24(27)29(35)31-28(34)19(3)25-17-30-26-12-8-7-11-23(25)26/h7-8,11-14,16-21,28,30,33-34H,15H2,1-6H3,(H,31,35)/t19-,20-,21-,28?/m1/s1
InChIKeyCEEGTWWVWGJGKN-PESDJSCESA-N
MW491.63 g/mol
LogP3.86
Rot. Bonds9

About 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide

5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide (PubChem CID 57454806) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide
PubChem CID57454806
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Name5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C#CCN(C)[C@H](C)[C@@H](C)O)cc1C(=O)NC(O)[C@H](C)c1c[nH]c2ccccc12
InChIInChI=1S/C29H37N3O4/c1-18(2)36-27-14-13-22(10-9-15-32(6)20(4)21(5)33)16-24(27)29(35)31-28(34)19(3)25-17-30-26-12-8-7-11-23(25)26/h7-8,11-14,16-21,28,30,33-34H,15H2,1-6H3,(H,31,35)/t19-,20-,21-,28?/m1/s1
InChIKeyCEEGTWWVWGJGKN-PESDJSCESA-N
XLogP3.86
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propan-2-yloxybenzamide
CID 68884823
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 68883293
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
CID 25205294
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 71090469
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-(2,4,5-trimethylphenyl)ethynyl]benzamide
CID 25123125
5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 59804463
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(5-hydroxypent-1-ynyl)benzamide
CID 68887959
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-5-iodo-2-propoxybenzamide
CID 69332033
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate
CID 69121697
N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(4-formylphenyl)ethynyl]-2-propan-2-yloxybenzamide;methanamine
CID 143753668

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide?
The IUPAC name of 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide (CID 57454806) is 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccc(C#CCN(C)[C@H](C)[C@@H](C)O)cc1C(=O)NC(O)[C@H](C)c1c[nH]c2ccccc12.
What is the InChIKey of 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide?
The InChIKey is CEEGTWWVWGJGKN-PESDJSCESA-N. The full InChI is InChI=1S/C29H37N3O4/c1-18(2)36-27-14-13-22(10-9-15-32(6)20(4)21(5)33)16-24(27)29(35)31-28(34)19(3)25-17-30-26-12-8-7-11-23(25)26/h7-8,11-14,16-21,28,30,33-34H,15H2,1-6H3,(H,31,35)/t19-,20-,21-,28?/m1/s1.
What are the key properties of 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide?
5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide has a molecular weight of 491.63 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2R,3R)-3-hydroxybutan-2-yl]-methylamino]prop-1-ynyl]-N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 57454806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).